Gaussian 09 GINC-KIMIK2028 CBGUSER 000033385 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1618999999999 0 1 AuxInfo=1/0/N:12,13,14,15,17,6,7,8,9,16,10,11,5,4,3,1,2/E:(1,2,3,4)(6,7,8,9)(11,12)(13,14)(16,17)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:40NNN2N2N2CCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s1s3s5;s2s3s4;s6;s7;s8;s9;s4s5;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21766.inp" -scrdir="/scratch/" chk=000033385.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 6 7 10 8 9 11 10 11 11 16 10 16 12 18 19 13 20 21 14 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 38 39 40 1.4572 1.4575 1.3948 1.4486 1.4488 1.4118 1.3507 1.3427 1.3428 1.3428 1.3505 1.3428 1.5193 1.097 1.0972 1.5193 1.0969 1.0972 1.5193 1.0969 1.0973 1.5193 1.097 1.0972 1.0952 1.0944 1.0945 1.0951 1.0945 1.0945 1.0953 1.0943 1.0945 1.0952 1.0944 1.0945 1.4908 1.0945 1.0939 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 7 8 8 9 10 11 10 1 1 1 12 12 18 1 1 1 13 13 20 2 2 2 14 14 22 2 2 2 15 15 24 1 1 3 2 2 3 6 6 6 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 4 4 5 16 16 16 38 38 39 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 7 10 10 9 11 11 11 16 16 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 3 5 5 3 4 4 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 17 17 38 39 40 39 40 40 118.0996 120.9516 120.9457 119.2522 120.3776 120.367 114.017 113.3668 114.0201 111.1797 111.1285 110.0724 110.2602 108.6595 105.3536 111.1837 111.1229 110.0438 110.2346 108.7111 105.3591 111.1823 111.4168 110.0338 110.2826 108.4998 105.2206 111.1849 111.4189 110.0095 110.2564 108.543 105.2243 117.342 117.3277 125.3302 116.687 116.6795 126.6334 110.9449 111.7967 110.2288 107.7094 108.0975 107.9241 110.9727 111.757 110.2239 107.7157 108.1078 107.9253 110.9426 111.8737 110.2107 107.7022 108.0647 107.9039 110.9727 111.8317 110.2088 107.7147 108.0842 107.8866 126.6325 116.6749 116.6926 110.7334 109.7279 110.8618 108.7196 108.0531 108.6825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 11 11 10 10 16 16 11 11 16 16 10 10 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 11 11 11 11 16 16 10 10 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 12 18 19 12 18 19 13 20 21 13 20 21 3 5 3 5 14 22 23 14 22 23 15 24 25 15 24 25 3 4 3 4 1 5 2 4 2 3 5 17 1 3 4 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 99.2145 -137.5647 -21.2424 -81.4182 41.8026 158.1249 97.955 -138.8584 -22.5502 -81.4123 41.7742 158.0824 -179.9072 0.0049 -0.5579 179.3541 99.233 -137.3078 -20.9998 -81.4097 42.0496 158.3576 97.9484 -138.623 -22.3242 -81.409 42.0196 158.3184 179.9197 -0.0002 -0.7302 179.3499 179.9158 0.0115 -179.9205 -0.0097 179.9165 0.0057 -0.0029 -179.9244 -179.9135 -0.0092 0.0046 179.9261 -58.235 62.0207 -177.9392 178.0481 -61.6963 58.3438 63.0527 -176.6917 -56.6516 -58.2214 62.0344 -177.9533 178.0843 -61.6599 58.3524 63.0672 -176.6771 -56.6647 -58.0937 62.2033 -177.7438 177.8013 -61.9017 58.1513 63.0427 -176.6603 -56.6074 -58.0821 62.2231 -177.7746 177.8273 -61.8676 58.1348 63.0541 -176.6408 -56.6384 -32.2782 87.7418 -152.203 147.7923 -92.1877 27.8675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 208 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 10128 LenP2D= 32383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.89D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00502 0.00510 0.00511 0.00528 0.00837 0.00888 0.00968 0.01016 0.01148 0.01174 0.01546 0.01768 0.01865 0.02315 0.02401 0.02443 0.02942 0.04257 0.04306 0.04328 0.04343 0.04945 0.05231 0.05507 0.05508 0.05538 0.05617 0.05629 0.05631 0.05650 0.05758 0.05758 0.05776 0.05793 0.07361 0.07570 0.09528 0.09542 0.09573 0.09600 0.12719 0.12869 0.12873 0.12888 0.15167 0.15948 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16007 0.16045 0.16242 0.16709 0.21914 0.22015 0.22056 0.22111 0.23883 0.24965 0.24999 0.25000 0.25004 0.25024 0.25034 0.25162 0.25832 0.26670 0.30415 0.30435 0.30436 0.31380 0.33336 0.33938 0.33989 0.33994 0.33997 0.34017 0.34022 0.34036 0.34084 0.34182 0.34212 0.34220 0.34227 0.34289 0.34294 0.34296 0.34298 0.34301 0.34302 0.34308 0.34316 0.34346 0.34420 0.34728 0.36139 0.37302 0.37706 0.38443 0.45070 0.47284 0.50989 0.51926 0.54239 0.56260 0.56506 0.57257 RFO step: Lambda=-3.33952687D-07. 1 2 3 0.00176515 0.00000136 0.00000000 0.00000084 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.79688 2.79382 2.60091 2.79701 2.79397 2.60108 2.59517 2.59550 2.62127 2.57997 2.62195 2.57973 2.91749 2.08191 2.09162 2.91865 2.08345 2.09127 2.91741 2.08197 2.09156 2.91858 2.08350 2.09125 2.08965 2.08493 2.08987 2.08900 2.08515 2.09000 2.08963 2.08487 2.08988 2.08897 2.08510 2.09002 2.85159 2.08172 2.09113 2.08105 2.06788 2.10792 2.10738 2.06839 2.10761 2.10719 2.00974 2.00589 2.00574 1.96635 1.88538 1.87776 1.91016 1.92911 1.89314 1.96659 1.88728 1.87917 1.91153 1.92718 1.89007 1.96638 1.88576 1.87736 1.91035 1.92905 1.89300 1.96648 1.88732 1.87907 1.91148 1.92739 1.89007 2.05874 2.04814 2.17630 2.05840 2.04842 2.17636 1.94650 1.91668 1.92666 1.89508 1.88599 1.89167 1.94417 1.91886 1.92765 1.89262 1.88619 1.89310 1.94606 1.91646 1.92688 1.89542 1.88624 1.89155 1.94414 1.91850 1.92780 1.89274 1.88626 1.89316 2.19220 2.04499 2.04584 1.92604 1.91766 1.92462 1.87961 1.93124 1.88366 1.55513 -2.61599 -0.57550 -1.58431 0.52776 2.56826 1.57440 -2.59354 -0.55492 -1.56935 0.54589 2.58451 -3.12371 0.02349 0.02009 -3.11590 1.56270 -2.60790 -0.56759 -1.57830 0.53428 2.57460 1.57613 -2.59191 -0.55332 -1.56605 0.54909 2.58768 -3.12246 0.02268 0.01973 -3.11831 3.13806 -0.00958 3.13966 -0.00578 -3.13427 0.01114 -0.00180 -3.12435 -3.12999 0.01762 -0.01149 3.11104 -0.99735 1.10425 -3.09420 -3.09521 -0.99361 1.09112 1.10402 -3.07756 -0.99283 -1.01531 1.08314 -3.11154 -3.11668 -1.01823 1.07027 1.08666 -3.09807 -1.00957 -0.99635 1.10525 -3.09336 -3.09483 -0.99324 1.09134 1.10449 -3.07711 -0.99253 -1.01605 1.08229 -3.11245 -3.11736 -1.01902 1.06942 1.08587 -3.09897 -1.01053 -0.55001 1.52007 -2.68892 2.60899 -1.60410 0.47009 0.00000 0.00000 -0.00005 -0.00003 -0.00003 -0.00010 0.00007 0.00011 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00006 -0.00001 -0.00005 0.00002 0.00002 -0.00003 -0.00008 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00004 -0.00004 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00005 -0.00003 -0.00002 -0.00004 0.00006 -0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00003 0.00004 -0.00003 0.00000 -0.00002 -0.00003 0.00004 0.00005 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00004 0.00004 0.00003 0.00003 0.00001 0.00000 0.00007 0.00005 0.00000 0.00018 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00006 0.00000 -0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00004 0.00001 -0.00007 0.00010 -0.00004 0.00014 0.00005 -0.00001 -0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00005 -0.00001 0.00007 0.00002 0.00003 -0.00005 -0.00005 -0.00002 0.00010 -0.00001 0.00005 -0.00007 -0.00005 0.00001 0.00005 -0.00003 0.00005 -0.00005 -0.00003 0.00005 0.00001 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-0.00059 0.00184 -0.00126 -0.00059 0.00120 -0.00123 -0.00018 -0.00016 -0.00016 -0.00022 -0.00020 -0.00020 -0.00017 -0.00015 -0.00015 0.00039 0.00040 0.00041 0.00040 0.00040 0.00042 0.00041 0.00041 0.00043 -0.00024 -0.00017 -0.00018 -0.00014 -0.00007 -0.00008 0.00002 0.00009 0.00008 0.00045 0.00047 0.00051 0.00042 0.00044 0.00048 0.00054 0.00055 0.00059 -0.00122 -0.00129 -0.00127 0.00099 0.00093 0.00095 2.79675 2.79374 2.60084 2.79677 2.79379 2.60093 2.59527 2.59559 2.62116 2.57999 2.62187 2.57976 2.91753 2.08193 2.09167 2.91867 2.08345 2.09130 2.91749 2.08198 2.09163 2.91866 2.08350 2.09129 2.08964 2.08494 2.08991 2.08900 2.08513 2.09004 2.08962 2.08490 2.08992 2.08898 2.08510 2.09005 2.85152 2.08171 2.09118 2.08103 2.06810 2.10786 2.10722 2.06854 2.10757 2.10708 2.00949 2.00587 2.00576 1.96645 1.88540 1.87775 1.91009 1.92905 1.89316 1.96667 1.88728 1.87913 1.91144 1.92720 1.89009 1.96653 1.88570 1.87752 1.91016 1.92899 1.89300 1.96665 1.88732 1.87907 1.91136 1.92735 1.89006 2.05859 2.04815 2.17643 2.05828 2.04836 2.17655 1.94654 1.91675 1.92654 1.89504 1.88602 1.89169 1.94416 1.91888 1.92757 1.89261 1.88622 1.89315 1.94616 1.91659 1.92668 1.89535 1.88623 1.89158 1.94413 1.91859 1.92768 1.89271 1.88628 1.89321 2.19215 2.04496 2.04589 1.92592 1.91788 1.92454 1.87951 1.93138 1.88360 1.55481 -2.61631 -0.57579 -1.58492 0.52714 2.56767 1.57579 -2.59222 -0.55359 -1.56766 0.54752 2.58615 -3.12332 0.02450 0.02018 -3.11519 1.56130 -2.60949 -0.56912 -1.58016 0.53224 2.57261 1.57673 -2.59136 -0.55278 -1.56500 0.55009 2.58868 -3.12086 0.02263 0.02087 -3.11882 3.13820 -0.01012 3.13911 -0.00453 -3.13322 0.01041 -0.00239 -3.12251 -3.13125 0.01703 -0.01029 3.10982 -0.99753 1.10410 -3.09437 -3.09543 -0.99381 1.09092 1.10385 -3.07771 -0.99298 -1.01492 1.08353 -3.11113 -3.11628 -1.01783 1.07069 1.08707 -3.09766 -1.00914 -0.99659 1.10507 -3.09354 -3.09497 -0.99331 1.09126 1.10450 -3.07702 -0.99245 -1.01560 1.08276 -3.11194 -3.11694 -1.01858 1.06990 1.08641 -3.09841 -1.00993 -0.55124 1.51878 -2.69019 2.60999 -1.60318 0.47104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000024 0.006762 0.001765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.828669e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 6 7 10 8 9 11 10 11 11 16 10 16 12 18 19 13 20 21 14 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 38 39 40 1.48 1.4784 1.3763 1.4801 1.4785 1.3764 1.3733 1.3735 1.3871 1.3653 1.3875 1.3651 1.5439 1.1017 1.1068 1.5445 1.1025 1.1067 1.5438 1.1017 1.1068 1.5444 1.1025 1.1066 1.1058 1.1033 1.1059 1.1054 1.1034 1.106 1.1058 1.1033 1.1059 1.1054 1.1034 1.106 1.509 1.1016 1.1066 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 7 8 8 9 10 11 10 1 1 1 12 12 18 1 1 1 13 13 20 2 2 2 14 14 22 2 2 2 15 15 24 1 1 3 2 2 3 6 6 6 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 4 4 5 16 16 16 38 38 39 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 7 10 10 9 11 11 11 16 16 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 3 5 5 3 4 4 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 17 17 38 39 40 39 40 40 118.4809 120.7749 120.7441 118.5097 120.7573 120.7329 115.1498 114.9289 114.9202 112.6637 108.024 107.5877 109.4442 110.5298 108.469 112.6775 108.1331 107.6685 109.5224 110.4193 108.2928 112.6652 108.0459 107.5648 109.4548 110.5265 108.461 112.6709 108.1352 107.663 109.52 110.4314 108.293 117.9569 117.3496 124.6927 117.9377 117.3658 124.6962 111.5264 109.8179 110.3897 108.5798 108.0592 108.3845 111.3926 109.9427 110.4464 108.439 108.0706 108.4666 111.5008 109.8053 110.4019 108.5994 108.0733 108.3777 111.3908 109.9218 110.455 108.4461 108.0747 108.4701 125.6041 117.1695 117.2179 110.3538 109.874 110.2723 107.694 110.6517 107.9256 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 11 11 10 10 16 16 11 11 16 16 10 10 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 11 11 11 11 16 16 10 10 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 12 18 19 12 18 19 13 20 21 13 20 21 3 5 3 5 14 22 23 14 22 23 15 24 25 15 24 25 3 4 3 4 1 5 2 4 2 3 5 17 1 3 4 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 89.1021 -149.8851 -32.9734 -90.7741 30.2387 147.1503 90.2066 -148.5991 -31.7947 -89.9171 31.2772 148.0815 -178.9754 1.3457 1.1512 -178.5277 89.5362 -149.4218 -32.5202 -90.43 30.612 147.5136 90.3056 -148.5057 -31.703 -89.7281 31.4605 148.2633 -178.904 1.2996 1.1305 -178.6659 179.7978 -0.5492 179.889 -0.3309 -179.5803 0.6384 -0.1031 -179.0118 -179.3355 1.0096 -0.6586 178.2496 -57.1437 63.2691 -177.2847 -177.3422 -56.9294 62.5167 63.2558 -176.3314 -56.8852 -58.1732 62.0593 -178.2784 -178.5727 -58.3403 61.322 62.2612 -177.5063 -57.844 -57.0864 63.326 -177.2366 -177.3209 -56.9085 62.529 63.2824 -176.3052 -56.8678 -58.2154 62.0108 -178.3304 -178.6118 -58.3855 61.2732 62.216 -177.5577 -57.899 -31.5135 87.0939 -154.0638 149.4843 -91.9084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1618999999999 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5.585066 2.192528 3.079519 8.630031 7.368106 5.101783 6.002882 1.792044 0.000000 2.101396 4.309105 2.395800 4.786405 3.948612 3.391826 1.102514 5.773839 3.948292 2.599019 3.704694 4.001245 2.176934 6.661294 3.970750 4.799061 6.243881 4.190258 3.657035 0.000000 2.098469 5.951764 3.763781 5.958405 4.414825 2.612141 1.106654 7.398459 5.715873 3.311861 5.122388 3.063784 2.191520 8.224808 5.734684 5.587829 6.859445 3.653473 2.479613 1.790569 0.000000 6.106484 2.101158 3.936017 2.378865 4.751851 7.217681 6.689063 1.101731 3.393379 4.787006 2.596326 7.742836 7.246020 2.174907 4.017230 3.677647 4.346994 7.066202 8.091247 6.099213 7.614233 0.000000 6.749699 2.098698 4.409855 3.756265 5.941181 8.056635 6.960391 1.106807 2.615155 5.586302 3.310394 8.636291 7.370619 2.192423 3.081972 5.104722 6.011818 8.090375 8.812540 6.183127 7.892122 1.791955 0.000000 4.309674 2.101512 2.396842 3.949202 4.787317 5.774342 3.949607 3.391911 1.102539 3.705134 2.599781 6.662247 3.974796 4.003945 2.176891 4.799262 6.238080 6.099849 6.183113 3.221529 4.932232 4.190483 3.654511 0.000000 5.952137 2.098457 3.764358 4.415626 5.959329 7.398900 5.716750 2.612294 1.106640 5.122723 3.312476 8.226027 5.739425 3.071720 2.191632 5.588332 6.854441 7.614626 7.891982 4.931338 6.683709 3.652367 2.473748 1.790579 0.000000 2.783701 6.952061 4.743529 6.190159 4.161515 2.204352 3.166567 8.211841 7.160757 3.764105 5.844042 1.105795 4.464484 9.179679 7.057821 5.403355 6.278363 3.104498 2.576462 3.681961 2.563945 8.078344 8.785939 6.636980 8.236684 0.000000 2.803319 6.378512 4.348727 5.095772 2.994399 2.180775 3.859461 7.439330 6.949117 3.184589 5.129157 1.103296 5.157995 8.376820 6.996885 4.105704 4.718919 2.489878 3.101155 4.260748 3.739234 7.104274 8.119998 6.601232 8.018171 1.793740 0.000000 3.466350 7.790486 5.565613 6.541813 4.201258 2.190045 4.301135 8.941076 8.239258 4.306683 6.519966 1.105910 5.323556 9.746054 8.367052 5.460162 5.973310 2.535959 2.518932 5.027776 3.884790 8.689661 9.666641 7.708649 9.283583 1.789978 1.791633 0.000000 2.788942 6.189522 4.160176 6.186346 4.755832 3.186234 2.202948 7.585280 5.964978 3.763905 5.401897 4.473147 1.105449 7.943497 6.566671 5.839731 7.045006 3.715887 2.584354 3.105185 2.566704 7.968938 8.244043 4.948215 6.685046 4.507461 5.216991 5.045947 0.000000 2.795537 4.635670 2.984360 5.084375 4.345573 3.861004 2.183003 6.018322 4.293705 3.166425 4.091998 5.152273 1.103416 6.333184 5.071245 5.110888 6.471764 4.269073 3.742685 2.502995 3.102082 6.542633 6.624326 3.243241 4.931912 5.203491 5.592985 5.966721 1.791970 0.000000 3.466261 5.911042 4.192392 6.540331 5.569235 4.315583 2.191360 7.361404 5.280880 4.295475 5.452194 5.325189 1.105981 7.850746 5.638108 6.509607 7.895545 5.049556 3.909243 2.531171 2.524617 7.902029 7.804455 4.233778 5.945500 5.039004 5.972710 6.077847 1.789884 1.792713 0.000000 6.946718 2.782906 4.740359 4.154273 6.182498 8.205126 7.158848 2.203983 3.172542 5.837987 3.759377 9.177137 7.059286 1.105783 4.473731 5.393202 6.246432 8.069649 8.776868 6.635427 8.234695 3.104355 2.576143 3.684207 2.575016 9.478366 8.855721 10.131037 7.764097 6.066109 7.530536 0.000000 6.374164 2.803598 4.346676 2.985549 5.087732 7.433447 6.948459 2.180553 3.865272 5.123795 3.180232 8.374502 7.002079 1.103266 5.162393 4.093539 4.678202 7.096293 8.112122 6.599966 8.016536 2.489679 3.100914 4.265717 3.749796 8.855772 7.955690 9.238029 7.550885 6.058547 7.702216 1.793926 0.000000 7.788070 3.466493 5.564517 4.197380 6.537860 8.937814 8.239014 2.190169 4.304702 6.517164 4.304569 9.747490 8.370792 1.105919 5.328927 5.454423 5.951497 8.684071 9.661106 7.707877 9.282587 2.536364 2.518908 5.029641 3.890482 10.135141 9.242012 10.666455 9.043011 7.438691 8.950167 1.790136 1.791540 0.000000 6.185913 2.789121 4.156572 4.753418 6.182719 7.581381 5.961542 3.188224 2.202884 5.398338 3.762155 7.940258 6.566798 4.480161 1.105437 5.838430 7.061076 7.963029 8.241449 4.944128 6.679776 3.711490 2.589139 3.105137 2.566521 7.763616 7.546013 9.039542 7.602867 6.106927 6.732376 4.518928 5.221652 5.052862 0.000000 4.630262 2.794730 2.978514 4.341239 5.078536 6.012668 4.288851 3.861531 2.182684 4.086293 3.163051 6.327755 5.069330 5.154912 1.103390 5.107590 6.486842 6.534798 6.620749 3.238324 4.925680 4.265136 3.746394 2.502894 3.101950 6.063831 6.050733 7.433259 6.104500 4.812048 5.249244 5.208982 5.593207 5.969573 1.792019 0.000000 5.906823 3.466333 4.188802 5.567174 6.536750 7.356889 5.276671 4.317171 2.191445 5.448281 4.293901 7.844972 5.637183 5.332766 1.105989 6.507847 7.904233 7.896921 7.801544 4.228714 5.939789 5.046582 3.910685 2.530931 2.525244 7.526036 7.694632 8.944559 6.731515 5.250065 5.546075 5.050848 5.979629 6.084924 1.789927 1.792738 0.000000 5.644895 4.845398 4.757980 2.594447 3.321703 5.976175 6.913332 4.764724 6.272606 4.443108 3.951594 6.266732 7.677745 5.195080 6.910387 2.155680 1.101599 5.360882 6.986464 6.854690 7.629609 3.907546 5.671020 6.539804 6.900022 7.031538 5.443320 6.839474 7.956958 7.236689 8.663308 6.149787 4.563620 5.557792 6.920993 6.590729 7.986268 0.000000 5.255445 5.223889 4.734996 2.953504 2.989782 5.409078 6.591956 5.370285 6.559199 4.195401 4.174883 6.028590 7.080901 5.444003 7.469825 2.153349 1.106577 4.575678 6.267649 6.773204 7.350157 4.787871 6.423083 6.569494 7.147984 6.933417 5.442661 6.482316 7.154913 6.596858 8.139542 6.224365 4.547191 5.953600 7.701622 7.180520 8.464417 1.782982 0.000000 4.828694 5.656107 4.756134 3.334552 2.574827 4.744167 6.255877 5.990154 6.924826 3.940680 4.449605 4.926520 7.081325 6.476743 7.515802 2.154383 1.101243 4.004832 5.737256 6.448835 6.806507 5.287536 6.930126 6.936726 7.709953 5.835515 4.149975 5.311446 7.164349 6.846219 8.127648 7.290252 5.761401 7.029964 7.734159 6.990520 8.525916 1.811620 1.785324 0.000000 0.6116252 0.3123015 0.2316314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 10050 LenP2D= 32031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.17D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -743.413621521231 -743.577127101219 -0.163505579988 -743.831444117862 -0.254317016643 -743.836401655938 -0.004957538076 -743.841785950152 -0.005384294214 -743.842676739250 -0.000890789098 -743.842735955761 -0.000059216512 -743.842739605350 -0.000003649588 -743.842821238876 -0.000081633527 -743.842821497156 -0.000000258280 -743.842821728793 -0.000000231637 -743.842821956102 -0.000000227308 -743.842821970584 -0.000000014482 -743.842821970829 -0.000000000245 -743.842821970956 -0.000000000128 -743.842821970944 0.000000000012 -743.842821971 16 7.411679638156e+02 -4.335353457742e+03 1.547999391858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.93485525e-02 7.56206396e-01 2.05956636e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015145223 -0.007890863 -0.000856207 -0.029038328 -0.015854907 0.001527630 -0.006249224 0.017591823 -0.000291347 0.011173077 -0.018460767 -0.000634441 -0.013886220 -0.013520004 0.000827036 -0.005178633 -0.007857952 0.002361632 0.003198803 0.007344407 -0.002415141 0.009464658 -0.007689926 -0.002204502 -0.001125771 0.010949753 0.001844773 -0.036530703 0.031242108 0.003765888 0.052817657 0.041522358 -0.002553906 -0.004987279 -0.004442089 -0.007406961 0.002113370 0.006243471 0.007503696 0.005722951 -0.004853171 0.007641848 -0.002239268 0.007124441 -0.007725296 -0.001194166 -0.028422087 -0.002995139 -0.000971031 -0.007681201 -0.005846818 0.004887909 -0.004833948 0.000845399 -0.000349649 0.007935606 0.003197503 0.006631581 -0.001625498 -0.001900758 -0.007160834 -0.003394149 -0.002773869 -0.004967801 -0.004903600 -0.000856238 0.000857438 0.007858211 -0.003271555 -0.006661603 -0.001848665 0.001812038 0.007441741 -0.002808421 0.002816280 -0.001304732 0.005753860 -0.004057726 0.004678063 -0.003793020 0.000230023 -0.007340210 -0.003647689 -0.000701094 -0.005177598 -0.001950669 0.004365918 0.005490564 -0.002265647 -0.000403112 -0.000525906 0.008130132 0.001268550 0.001229234 0.005802199 0.003960061 -0.004748885 -0.003838937 -0.000316916 0.007423719 -0.003764183 0.000863577 0.005229832 -0.001941387 -0.004269760 -0.005518011 -0.002464277 0.000450767 0.000392189 0.008287690 -0.001407359 0.006076281 -0.000979661 0.000014698 0.000902456 -0.004380869 0.006565938 -0.005720894 -0.000672472 0.001024890 0.052817657 0.010187847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.858726543530 -743.858742351075 -0.000015807545 -743.858740818855 0.000001532220 -743.858742724503 -0.000001905649 -743.858742773460 -0.000000048957 -743.858742775744 -0.000000002284 -743.858742776265 -0.000000000521 -743.858742776304 -0.000000000039 -743.858742776318 -0.000000000014 -743.858742776 9 7.401682207552e+02 -4.289786524763e+03 1.525898581817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.12709 0.02048 -0.16237 -0.06837 0.24444 -0.06203 -0.00091 -0.01303 -0.00208 0.00337 -0.00363 0.00218 -0.00084 0.00613 -0.11941 -0.00251 -0.02120 -0.01252 -0.00602 -0.01638 -0.01419 0.01877 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15915 0.83109 0.81719 0.70805 0.95188 0.95164 1.18236 0.04796 0.05261 0.42106 1.15915 0.83109 0.81715 0.70826 0.95180 0.95159 1.18247 0.04819 0.05253 0.42088 1.15960 0.83043 0.86986 0.73694 0.90123 1.12290 0.94906 -0.09282 0.31364 0.34290 1.15970 0.83034 0.87958 0.74522 1.07731 0.94880 0.92269 0.20920 0.01103 0.33319 1.15970 0.83034 0.88001 0.74427 1.07629 0.94995 0.92182 0.20869 0.01425 0.33354 1.17432 0.81427 0.73525 0.62667 0.79465 0.93075 0.90683 0.08482 0.16117 0.12361 1.17432 0.81427 0.73511 0.62602 0.97101 0.75354 0.90825 0.17557 0.07191 0.12299 1.17432 0.81427 0.73532 0.62634 0.79348 0.93143 0.90717 0.08472 0.16056 0.12430 1.17432 0.81427 0.73516 0.62584 0.97102 0.75320 0.90843 0.17599 0.07141 0.12364 1.17439 0.81429 0.78033 0.23701 0.87342 0.88277 0.78704 0.01394 0.13962 0.19839 1.17439 0.81429 0.78039 0.23636 0.87344 0.88281 0.78708 0.01564 0.13778 0.19841 1.17426 0.81437 0.72735 0.67480 0.91428 0.91937 0.87106 0.21262 0.21832 0.14070 1.17426 0.81437 0.72728 0.67475 0.92859 0.90791 0.86787 0.24014 0.19735 0.13459 1.17426 0.81437 0.72735 0.67489 0.91433 0.91944 0.87096 0.21269 0.21817 0.14074 1.17426 0.81437 0.72731 0.67473 0.92861 0.90773 0.86809 0.23998 0.19700 0.13488 1.17451 0.81413 0.78603 0.32246 0.85921 0.93085 0.72457 0.19661 -0.06655 0.21080 1.17419 0.81428 0.72802 0.70128 0.94725 0.86441 0.92594 0.22293 0.15781 0.21828 0.50947 0.23127 0.51640 0.28109 0.51042 0.24046 0.51623 0.27785 0.50956 0.23201 0.51643 0.28100 0.51045 0.24072 0.51624 0.27780 0.51076 0.28327 0.50860 0.24304 0.50945 0.27864 0.51063 0.27910 0.50892 0.24773 0.50949 0.27934 0.51075 0.28334 0.50858 0.24268 0.50946 0.27875 0.51063 0.27909 0.50890 0.24751 0.50949 0.27949 0.50746 0.25613 0.50540 0.25991 0.50762 0.25498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.122997 -0.123115 -0.133752 -0.117079 -0.118851 -0.352333 -0.352983 -0.351917 -0.353270 0.098795 0.099409 -0.667116 -0.667118 -0.667192 -0.666959 0.047376 -0.754390 0.259265 0.202510 0.249114 0.205918 0.258433 0.202575 0.248832 0.205956 0.205969 0.248358 0.211910 0.210271 0.243355 0.211171 0.205914 0.248741 0.211797 0.210287 0.243591 0.211020 0.236410 0.234696 0.237401 0.00000 -1.25174760e-03 8.48350211e-01 3.04860538e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0032 2.1563 0.0775 2.1577 -91.2838 -100.7481 -105.8427 -0.0036 -1.1196 -0.2654 8.0078 -1.4566 -6.5512 -0.0036 -1.1196 -0.2654 0.0459 -8.3680 1.4420 0.3921 14.6983 -0.6070 0.4075 -5.0117 1.1437 -0.1114 -3995.0445 -1996.6613 -530.9823 -0.3895 -33.5743 -2.7332 -1.9190 -5.9296 -2.2307 -1041.4953 -802.2752 -433.0744 3.4785 2.9822 -1.5912 0 -743.8587428 5.345E-9 4.44E-5 5.9535767,-1.0829119,-4.8706647,-0.0026467,-0.8324087,-0.1973507 C01 [X(C12H23N5)] -0.0012517 0.8483502 0.0304861 @ -0.000017203 -0.000012323 -0.000035518 -0.000034162 -0.000042042 -0.000010080 -0.000034246 0.000192833 -0.000076180 0.000029316 -0.000036781 0.000004102 -0.000035155 -0.000013355 0.000069775 -0.000002223 -0.000035548 0.000032160 0.000029558 0.000036027 -0.000037852 -0.000014661 0.000016968 -0.000053349 -0.000009545 -0.000008132 0.000041201 -0.000042199 -0.000075548 0.000074889 0.000129175 -0.000052360 0.000161475 -0.000002555 0.000017522 -0.000046055 0.000025134 -0.000003819 0.000053247 0.000004635 0.000019853 0.000047819 -0.000025015 0.000011488 -0.000053888 -0.000012181 0.000028262 -0.000280508 -0.000005233 0.000028119 0.000038953 0.000010242 -0.000009591 -0.000017115 0.000001497 0.000021640 -0.000002783 0.000007261 -0.000006778 0.000008958 -0.000015339 -0.000018740 0.000023487 -0.000010977 -0.000015321 0.000040073 0.000004826 0.000009351 -0.000012066 -0.000010997 -0.000008450 -0.000014119 0.000013469 -0.000017062 -0.000020306 0.000003330 -0.000008679 0.000014445 0.000006356 0.000001957 0.000010921 -0.000003823 -0.000006750 0.000027872 0.000006299 -0.000003449 -0.000006973 -0.000004616 -0.000005546 -0.000019315 -0.000004065 0.000005140 -0.000018287 0.000000535 -0.000011080 -0.000007791 -0.000006528 0.000001222 -0.000007151 0.000002110 -0.000000312 -0.000033395 -0.000006074 -0.000005382 0.000003126 0.000002255 -0.000004376 0.000010390 0.000005486 0.000002419 0.000020381 0.000012901 0.000026375 0.000024254 0.000008364 -0.000042954 0.000016857 -0.000005952 0.000025203 0.000028347 214.1618999999999 AuxInfo=1/0/N:12,13,14,15,17,6,7,8,9,16,10,11,5,4,3,1,2/E:(1,2,3,4)(6,7,8,9)(11,12)(13,14)(16,17)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:40NNN2N2N2CCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s1s3s5;s2s3s4;s6;s7;s8;s9;s4s5;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000033385 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H23N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:12,13,14,15,17,6,7,8,9,16,10,11,5,4,3,1,2/E:(1,2,3,4)(6,7,8,9)(11,12)(13,14)(16,17)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:40NNN2N2N2CCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s1s3s5;s2s3s4;s6;s7;s8;s9;s4s5;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22400.inp" -scrdir="/scratch/" chk=000033385-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000045 0.040535 0.012305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.004351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.8609255268 216 500 216 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1618999999999 AuxInfo=1/0/N:12,13,14,15,17,6,7,8,9,16,10,11,5,4,3,1,2/E:(1,2,3,4)(6,7,8,9)(11,12)(13,14)(16,17)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:40NNN2N2N2CCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s1s3s5;s2s3s4;s6;s7;s8;s9;s4s5;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711411 0.000000 2.356378 2.356363 0.000000 4.124891 2.360919 2.445300 0.000000 2.360947 4.125024 2.445425 2.428507 0.000000 1.480044 6.042572 3.726570 5.036920 2.771500 0.000000 1.478425 4.965600 2.776647 5.051454 3.732902 2.542274 0.000000 6.042573 1.480116 3.726562 2.771421 5.036965 7.285008 6.419316 0.000000 4.965070 1.478506 2.776196 3.732788 5.051250 6.418764 4.769195 2.542788 0.000000 1.376345 3.580180 1.373306 2.748622 1.387477 2.483835 2.482032 4.801984 4.149116 0.000000 3.580277 1.376433 1.373478 1.387119 2.748665 4.802051 4.149739 2.483758 2.482043 2.318541 0.000000 2.516940 6.763523 4.539398 5.672023 3.435195 1.543872 3.374670 7.949716 7.169385 3.346235 5.531778 0.000000 2.516322 5.362320 3.430052 5.670226 4.544602 3.385735 1.544484 6.801212 4.995710 3.337615 4.708137 4.557233 0.000000 6.760336 2.516985 4.537753 3.429633 5.666766 7.945527 7.168843 1.543828 3.379339 5.527969 3.343103 8.812711 7.266594 0.000000 5.358724 2.516262 3.426398 4.542234 5.666746 6.797411 4.992403 3.387072 1.544448 4.704517 3.335804 7.262929 5.512316 4.562970 0.000000 3.576039 3.576203 2.746573 1.365264 1.365136 4.136062 4.802508 4.136188 4.802422 2.320530 2.320447 4.712124 5.523075 4.704546 5.521433 0.000000 4.815127 4.814877 4.255378 2.454075 2.454599 5.029748 6.158121 5.029521 6.157565 3.705237 3.704812 5.439698 6.865626 5.414125 6.876473 1.508999 0.000000 2.100789 6.104784 3.934949 4.748996 2.375338 1.101698 3.394389 7.215509 6.687844 2.594561 4.784978 2.174783 4.020529 7.736486 7.240795 3.673277 4.334703 0.000000 2.098957 6.748602 4.409407 5.939181 3.754385 1.106840 2.617122 8.055155 6.959580 3.309373 5.585066 2.192528 3.079519 8.630032 7.368106 5.101784 6.002883 1.792044 0.000000 2.101396 4.309105 2.395800 4.786406 3.948613 3.391826 1.102514 5.773839 3.948292 2.599019 3.704694 4.001244 2.176934 6.661295 3.970749 4.799062 6.243881 4.190258 3.657035 0.000000 2.098469 5.951763 3.763781 5.958405 4.414826 2.612141 1.106654 7.398459 5.715873 3.311861 5.122388 3.063785 2.191520 8.224809 5.734684 5.587829 6.859445 3.653474 2.479614 1.790568 0.000000 6.106485 2.101158 3.936018 2.378865 4.751851 7.217681 6.689064 1.101732 3.393379 4.787007 2.596327 7.742837 7.246021 2.174908 4.017231 3.677648 4.346994 7.066203 8.091248 6.099214 7.614233 0.000000 6.749700 2.098698 4.409856 3.756266 5.941181 8.056635 6.960392 1.106808 2.615155 5.586302 3.310394 8.636292 7.370619 2.192424 3.081972 5.104723 6.011818 8.090376 8.812541 6.183128 7.892122 1.791955 0.000000 4.309674 2.101512 2.396843 3.949203 4.787318 5.774343 3.949608 3.391911 1.102538 3.705134 2.599782 6.662247 3.974797 4.003946 2.176890 4.799263 6.238081 6.099850 6.183113 3.221529 4.932232 4.190483 3.654511 0.000000 5.952137 2.098457 3.764358 4.415626 5.959329 7.398900 5.716751 2.612294 1.106640 5.122723 3.312477 8.226027 5.739425 3.071720 2.191632 5.588333 6.854441 7.614627 7.891983 4.931338 6.683709 3.652367 2.473748 1.790579 0.000000 2.783701 6.952061 4.743528 6.190159 4.161515 2.204353 3.166567 8.211842 7.160758 3.764105 5.844041 1.105794 4.464484 9.179680 7.057821 5.403354 6.278363 3.104497 2.576462 3.681961 2.563946 8.078344 8.785939 6.636981 8.236685 0.000000 2.803319 6.378512 4.348727 5.095772 2.994398 2.180775 3.859461 7.439330 6.949117 3.184589 5.129156 1.103296 5.157995 8.376820 6.996885 4.105703 4.718919 2.489878 3.101155 4.260749 3.739234 7.104274 8.119999 6.601233 8.018171 1.793740 0.000000 3.466349 7.790486 5.565612 6.541813 4.201258 2.190045 4.301134 8.941076 8.239259 4.306683 6.519966 1.105910 5.323556 9.746054 8.367052 5.460161 5.973310 2.535959 2.518932 5.027777 3.884791 8.689661 9.666641 7.708650 9.283583 1.789978 1.791633 0.000000 2.788942 6.189523 4.160176 6.186346 4.755833 3.186233 2.202948 7.585281 5.964979 3.763905 5.401897 4.473147 1.105450 7.943498 6.566671 5.839731 7.045007 3.715887 2.584354 3.105185 2.566704 7.968939 8.244043 4.948216 6.685047 4.507461 5.216991 5.045947 0.000000 2.795537 4.635670 2.984359 5.084376 4.345574 3.861004 2.183003 6.018323 4.293706 3.166425 4.091999 5.152273 1.103416 6.333184 5.071244 5.110888 6.471765 4.269074 3.742685 2.502994 3.102081 6.542634 6.624327 3.243241 4.931912 5.203490 5.592985 5.966721 1.791970 0.000000 3.466261 5.911042 4.192392 6.540332 5.569235 4.315582 2.191360 7.361404 5.280880 4.295474 5.452194 5.325188 1.105980 7.850746 5.638108 6.509607 7.895545 5.049556 3.909243 2.531170 2.524616 7.902030 7.804456 4.233778 5.945500 5.039003 5.972710 6.077846 1.789884 1.792713 0.000000 6.946719 2.782906 4.740359 4.154274 6.182498 8.205126 7.158848 2.203983 3.172542 5.837987 3.759378 9.177137 7.059286 1.105784 4.473731 5.393203 6.246432 8.069650 8.776869 6.635427 8.234695 3.104355 2.576144 3.684207 2.575016 9.478366 8.855721 10.131037 7.764097 6.066109 7.530536 0.000000 6.374165 2.803599 4.346677 2.985549 5.087732 7.433446 6.948459 2.180553 3.865273 5.123796 3.180233 8.374502 7.002080 1.103266 5.162393 4.093540 4.678201 7.096294 8.112123 6.599966 8.016536 2.489680 3.100914 4.265718 3.749796 8.855772 7.955689 9.238028 7.550885 6.058548 7.702216 1.793927 0.000000 7.788070 3.466493 5.564517 4.197380 6.537860 8.937814 8.239014 2.190168 4.304703 6.517164 4.304569 9.747489 8.370792 1.105919 5.328928 5.454423 5.951496 8.684071 9.661107 7.707877 9.282586 2.536364 2.518908 5.029641 3.890482 10.135141 9.242012 10.666454 9.043011 7.438691 8.950167 1.790136 1.791539 0.000000 6.185913 2.789121 4.156572 4.753418 6.182719 7.581381 5.961542 3.188224 2.202884 5.398338 3.762155 7.940258 6.566798 4.480161 1.105437 5.838431 7.061076 7.963029 8.241449 4.944128 6.679776 3.711490 2.589139 3.105137 2.566521 7.763616 7.546013 9.039542 7.602867 6.106927 6.732376 4.518928 5.221652 5.052862 0.000000 4.630262 2.794729 2.978513 4.341239 5.078536 6.012667 4.288851 3.861532 2.182684 4.086293 3.163050 6.327755 5.069330 5.154912 1.103390 5.107590 6.486842 6.534798 6.620749 3.238324 4.925679 4.265137 3.746394 2.502894 3.101951 6.063830 6.050733 7.433258 6.104500 4.812048 5.249244 5.208982 5.593207 5.969573 1.792019 0.000000 5.906823 3.466333 4.188803 5.567175 6.536751 7.356889 5.276672 4.317172 2.191444 5.448282 4.293901 7.844972 5.637183 5.332766 1.105989 6.507848 7.904234 7.896922 7.801545 4.228715 5.939789 5.046582 3.910685 2.530930 2.525244 7.526037 7.694633 8.944559 6.731516 5.250065 5.546075 5.050848 5.979630 6.084924 1.789927 1.792739 0.000000 5.644895 4.845399 4.757980 2.594446 3.321702 5.976175 6.913332 4.764725 6.272606 4.443108 3.951594 6.266732 7.677745 5.195080 6.910387 2.155679 1.101599 5.360882 6.986464 6.854691 7.629609 3.907547 5.671020 6.539804 6.900022 7.031537 5.443319 6.839473 7.956958 7.236689 8.663308 6.149787 4.563620 5.557792 6.920993 6.590729 7.986269 0.000000 5.255445 5.223890 4.734996 2.953504 2.989782 5.409078 6.591956 5.370285 6.559199 4.195401 4.174883 6.028590 7.080902 5.444003 7.469825 2.153349 1.106576 4.575678 6.267649 6.773204 7.350158 4.787872 6.423083 6.569494 7.147984 6.933416 5.442661 6.482315 7.154913 6.596859 8.139542 6.224366 4.547191 5.953600 7.701622 7.180520 8.464417 1.782981 0.000000 4.828695 5.656106 4.756134 3.334551 2.574827 4.744167 6.255877 5.990153 6.924826 3.940680 4.449605 4.926520 7.081325 6.476742 7.515802 2.154382 1.101243 4.004832 5.737256 6.448835 6.806507 5.287535 6.930126 6.936726 7.709953 5.835515 4.149975 5.311446 7.164349 6.846219 8.127648 7.290252 5.761400 7.029964 7.734159 6.990519 8.525916 1.811619 1.785323 0.000000 C12H23N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1618999999999 AuxInfo=1/0/N:12,13,14,15,17,6,7,8,9,16,10,11,5,4,3,1,2/E:(1,2,3,4)(6,7,8,9)(11,12)(13,14)(16,17)/CRV:10.3,11.3,12.3,13.2,14.2,15.2/rA:40NNN2N2N2CCCCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s1s3s5;s2s3s4;s6;s7;s8;s9;s4s5;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6116251 0.3123015 0.2316313 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 10050 LenP2D= 32031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.17D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -743.459512692404 -743.563796910934 -0.104284218530 -743.836963035645 -0.273166124711 -743.841498828834 -0.004535793189 -743.856618819665 -0.015119990831 -743.858446341462 -0.001827521797 -743.858518250587 -0.000071909125 -743.858522595939 -0.000004345351 -743.858742005595 -0.000219409656 -743.858742130402 -0.000000124807 -743.858742399822 -0.000000269420 -743.858742611594 -0.000000211772 -743.858742634618 -0.000000023024 -743.858742635934 -0.000000001316 -743.858742635969 -0.000000000035 -743.858742636057 -0.000000000088 -743.858742636 16 7.401682217091e+02 -4.289786403968e+03 1.525898514096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755447. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 3.91D+02 1.16D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.59D+02 3.00D+00. 120 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 2.25D-01 4.70D-02. 120 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 4.89D-05 5.64D-04. 58 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 4.02D-09 5.79D-06. 5 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 3.20D-13 6.32D-08. 1 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 2.14D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 544 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.335 -0.176 184.687 0.825 0.665 117.482 389.170 -0.289 309.581 9.583 0.829 183.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2961.200S Tue May 2 18:46:38 2017 -14.01970 -14.01962 -13.97775 -13.97383 -13.97367 -9.98826 -9.98821 -9.96127 -9.92575 -9.92574 -9.92311 -9.92309 -9.88327 -9.88315 -9.88020 -9.88007 -9.87778 -0.92890 -0.87863 -0.84913 -0.79684 -0.77968 -0.69310 -0.69177 -0.66950 -0.66534 -0.65092 -0.59638 -0.58203 -0.57348 -0.56602 -0.51932 -0.50159 -0.48658 -0.46209 -0.43956 -0.42414 -0.41782 -0.39555 -0.39234 -0.38531 -0.38115 -0.37715 -0.36825 -0.36424 -0.35279 -0.34172 -0.33959 -0.33711 -0.33162 -0.32590 -0.32413 -0.31916 -0.31741 -0.30124 -0.30071 -0.30052 -0.29611 -0.28494 -0.28439 -0.25924 -0.19176 -0.19088 -0.18282 -0.17995 -0.03913 -0.02061 0.08122 0.08489 0.09679 0.09904 0.10096 0.10393 0.10482 0.10884 0.11567 0.11788 0.11887 0.12048 0.13904 0.14674 0.14927 0.15339 0.15910 0.16163 0.16401 0.17106 0.17300 0.17690 0.18078 0.18214 0.18423 0.18987 0.19299 0.19845 0.19990 0.20836 0.21052 0.21335 0.21694 0.22739 0.22892 0.23823 0.23936 0.25300 0.25637 0.26302 0.26640 0.27267 0.27646 0.27693 0.28308 0.28903 0.30071 0.30193 0.30937 0.31838 0.32650 0.32799 0.34507 0.35114 0.35694 0.36320 0.36843 0.39134 0.39467 0.39696 0.40310 0.40372 0.42172 0.42787 0.43724 0.44233 0.45065 0.45597 0.45879 0.48915 0.49321 0.51012 0.51237 0.52312 0.52385 0.54278 0.58210 0.63041 0.63548 0.65525 0.70668 0.73293 0.74043 0.74632 0.75330 0.76497 0.77622 0.78518 0.82279 0.85016 0.86831 0.87746 0.88674 0.88979 0.90298 0.90985 0.91833 0.94608 0.96489 0.97884 0.98629 0.99961 1.02915 1.05669 1.05871 1.07115 1.08445 1.08711 1.09833 1.10111 1.11053 1.11098 1.11764 1.12433 1.13108 1.13727 1.14281 1.15225 1.16974 1.18179 1.18721 1.24877 1.25327 1.29298 1.34432 1.38702 1.43156 1.44270 1.47360 1.50015 1.57405 1.58855 22.42591 22.47552 22.47618 22.52488 22.53701 22.54392 22.54821 22.62876 22.62951 22.64621 22.65215 22.65590 31.50249 31.53915 31.54658 31.60049 31.61332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.122988 -0.123125 -0.133751 -0.117081 -0.118848 -0.352340 -0.352983 -0.351910 -0.353270 0.098782 0.099423 -0.667115 -0.667122 -0.667193 -0.666956 0.047373 -0.754390 0.259266 0.202512 0.249114 0.205918 0.258432 0.202573 0.248832 0.205956 0.205969 0.248358 0.211910 0.210272 0.243356 0.211172 0.205913 0.248741 0.211797 0.210286 0.243590 0.211019 0.236410 0.234697 0.237401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N C C C C C C C C C C C C -0.122988 -0.123125 -0.133751 -0.117081 -0.118848 0.109438 0.102049 0.109095 0.101517 0.098782 0.099423 -0.000878 -0.002322 -0.000742 -0.002060 0.047373 -0.045882 0.00000 -3.81050734e-04 -8.48299255e-01 3.18879121e-02 2.29334667e+02 -1.76218556e-01 1.84687496e+02 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